Task 38601979

Name	MCL1_A27_A40_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7327_0
Workunit	31556466
Created	9 Apr 2026, 20:03:33 UTC
Sent	9 Apr 2026, 20:03:37 UTC
Report deadline	14 Apr 2026, 20:03:37 UTC
Received	9 Apr 2026, 22:43:06 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	633963
Run time	2 hours 8 min 7 sec
CPU time	2 hours 5 min 49 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	16,205.51 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	475.41 MB
Peak swap size	8.03 GB
Peak disk usage	4.02 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:11:25 (4432): wrapper (7.9.26016): starting
15:11:25 (4432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
15:11:26 (4432): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:11:26 (4432): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835120} normal block at 0x00000235A6F9D8B0, 8 bytes long.
 Data: <    5   > 00 00 A4 A8 35 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000235A8DB5A70, 1080 bytes long.
 Data: <,c              > 2C 63 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000235A6F91110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:10:42 (23380): wrapper (7.9.26016): starting
17:10:42 (23380): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1465} normal block at 0x000001F398895D50, 8 bytes long.
 Data: <        > 00 00 86 98 F3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F398896C80, 1080 bytes long.
 Data: <d               > 64 15 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
17:15:40 (2788): wrapper (7.9.26016): starting
17:15:40 (2788): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
17:41:24 (2788): C:/Windows/system32/cmd.exe exited; CPU time 1526.843750
17:41:24 (2788): app exit status: 0x16
17:41:24 (2788): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 27113986 bytes.
Dumping objects ->
{1553} normal block at 0x0000013CE9B55550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1542} normal block at 0x0000013CE9B55630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x0000013CE9B550F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1520} normal block at 0x0000013CE9B55240, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1509} normal block at 0x0000013CE9B55080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1478} normal block at 0x0000013CE9B3D3D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1465} normal block at 0x0000013CE9B55910, 8 bytes long.
 Data: <    <   > 00 00 F2 E9 3C 01 00 00 
{306} normal block at 0x0000013CE9B558C0, 8 bytes long.
 Data: < l  <   > 00 6C B5 E9 3C 01 00 00 
{297} normal block at 0x0000013CE9B42840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000013CE9B56630, 16 bytes long.
 Data: < k  <           > 08 6B B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013CE9B55DC0, 16 bytes long.
 Data: < j  <           > E0 6A B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013CE9B50F00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000013CE9B56450, 16 bytes long.
 Data: < j  <           > B8 6A B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013CE9B56090, 16 bytes long.
 Data: < j  <           > 90 6A B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013CE9B563B0, 16 bytes long.
 Data: <hj  <           > 68 6A B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013CE9B55B90, 16 bytes long.
 Data: <@j  <           > 40 6A B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013CE9B55390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000013CE9B566D0, 16 bytes long.
 Data: <(   <           > 28 FF B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013CE9B50D80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000013CE9B55B40, 16 bytes long.
 Data: <    <           > 00 FF B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013CE9B55E10, 16 bytes long.
 Data: <    <           > D8 FE B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013CE9B55AF0, 16 bytes long.
 Data: <    <           > B0 FE B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013CE9B55C80, 16 bytes long.
 Data: <    <           > 88 FE B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013CE9B55AA0, 16 bytes long.
 Data: <`   <           > 60 FE B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013CE9B564A0, 16 bytes long.
 Data: <8   <           > 38 FE B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013CE9B51500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000013CE9B56540, 16 bytes long.
 Data: <    <           > 10 FE B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013CE9B3FE10, 320 bytes long.
 Data: <@e  <       <   > 40 65 B5 E9 3C 01 00 00 00 15 B5 E9 3C 01 00 00 
{276} normal block at 0x0000013CE9B55F50, 16 bytes long.
 Data: < j  <           > 20 6A B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013CE9B565E0, 16 bytes long.
 Data: < i  <           > F8 69 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013CE9B50CC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000013CE9B55D70, 16 bytes long.
 Data: < i  <           > D0 69 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013CE9B51020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000013CE9B56180, 16 bytes long.
 Data: < i  <           > 18 69 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013CE9B55D20, 16 bytes long.
 Data: < h  <           > F0 68 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013CE9B56360, 16 bytes long.
 Data: < h  <           > C8 68 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013CE9B56680, 16 bytes long.
 Data: < h  <           > A0 68 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013CE9B56270, 16 bytes long.
 Data: <xh  <           > 78 68 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013CE9B55F00, 16 bytes long.
 Data: <Ph  <           > 50 68 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013CE9B55EB0, 16 bytes long.
 Data: < Q  <           > D0 51 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013CE9B551D0, 40 bytes long.
 Data: < ^  <       <   > B0 5E B5 E9 3C 01 00 00 D0 D3 B3 E9 3C 01 00 00 
{262} normal block at 0x0000013CE9B55CD0, 16 bytes long.
 Data: <0h  <           > 30 68 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013CE9B55A50, 16 bytes long.
 Data: < h  <           > 08 68 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013CE9B51AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000013CE9B55C30, 16 bytes long.
 Data: < g  <           > E0 67 B5 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013CE9B567E0, 992 bytes long.
 Data: <0\  <       <   > 30 5C B5 E9 3C 01 00 00 A0 1A B5 E9 3C 01 00 00 
{94} normal block at 0x0000013CE9B516E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000013CE9B4D770, 16 bytes long.
 Data: <`   <           > 60 D3 B3 E9 3C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000013CE9B3D360, 40 bytes long.
 Data: <p   <       <   > 70 D7 B4 E9 3C 01 00 00 E0 16 B5 E9 3C 01 00 00 
{71} normal block at 0x0000013CE9B4D4A0, 16 bytes long.
 Data: <  x:            > 80 EA 78 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013CE9B4DCC0, 16 bytes long.
 Data: <@ x:            > 40 E9 78 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013CE9B4D450, 16 bytes long.
 Data: < Wu:            > F8 57 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013CE9B4D900, 16 bytes long.
 Data: < Wu:            > D8 57 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013CE9B4E080, 16 bytes long.
 Data: <P u:            > 50 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013CE9B4DA90, 16 bytes long.
 Data: <0 u:            > 30 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013CE9B4DDB0, 16 bytes long.
 Data: <  u:            > E0 02 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013CE9B4DA40, 16 bytes long.
 Data: <  u:            > 10 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013CE9B4D400, 16 bytes long.
 Data: <p u:            > 70 04 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013CE9B4DC20, 16 bytes long.
 Data: <  s:            > 18 C0 73 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>